3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol

C11H11BrF3NO5 — CID 116542084

IUPAC3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H11BrF3NO5/c1-5(17)7-2-6(12)3-8(16(19)20)10(7)21-4-9(18)11(13,14)15/h2-3,5,9,17-18H,4H2,1H3
InChIKeyVRHRIODARSQUMV-UHFFFAOYSA-N
MW374.11 g/mol
LogP2.71
Rot. Bonds5

About 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 116542084) has the molecular formula C11H11BrF3NO5 and a molecular weight of 374.11 g/mol. Its IUPAC name is 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID116542084
Molecular FormulaC11H11BrF3NO5
Molecular Weight374.11 g/mol
Exact Mass372.98
IUPAC Name3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H11BrF3NO5/c1-5(17)7-2-6(12)3-8(16(19)20)10(7)21-4-9(18)11(13,14)15/h2-3,5,9,17-18H,4H2,1H3
InChIKeyVRHRIODARSQUMV-UHFFFAOYSA-N
XLogP2.71
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.11
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114494511
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol (CID 116542084) is 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is VRHRIODARSQUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO5/c1-5(17)7-2-6(12)3-8(16(19)20)10(7)21-4-9(18)11(13,14)15/h2-3,5,9,17-18H,4H2,1H3.
What are the key properties of 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 374.11 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 116542084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).